4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide

C23H27BrN4O3S — CID 11591687

IUPAC4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESNc1ncc(C(=O)NCCOCCN2CCCC2)c2scc(COc3ccc(Br)cc3)c12
InChIInChI=1S/C23H27BrN4O3S/c24-17-3-5-18(6-4-17)31-14-16-15-32-21-19(13-27-22(25)20(16)21)23(29)26-7-11-30-12-10-28-8-1-2-9-28/h3-6,13,15H,1-2,7-12,14H2,(H2,25,27)(H,26,29)
InChIKeyRRVOYYABKPUINM-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.06
Rot. Bonds10

About 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide

4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 11591687) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID11591687
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESNc1ncc(C(=O)NCCOCCN2CCCC2)c2scc(COc3ccc(Br)cc3)c12
InChIInChI=1S/C23H27BrN4O3S/c24-17-3-5-18(6-4-17)31-14-16-15-32-21-19(13-27-22(25)20(16)21)23(29)26-7-11-30-12-10-28-8-1-2-9-28/h3-6,13,15H,1-2,7-12,14H2,(H2,25,27)(H,26,29)
InChIKeyRRVOYYABKPUINM-UHFFFAOYSA-N
XLogP4.06
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(4-bromophenoxy)methyl]-N-[4-(4-methoxypiperidin-1-yl)butyl]thieno[3,2-c]pyridine-7-carboxamide
CID 11599206
(3-amino-2-hydroxy-3-oxopropyl) 4-amino-3-[(4-bromophenoxy)methyl]thieno[3,2-c]pyridine-7-carboxylate
CID 67043320
4-amino-3-[[3-[(3,5-difluorophenyl)methoxy]-5-methylphenoxy]methyl]-N-(2-hydroxyethyl)thieno[3,2-c]pyridine-7-carboxamide
CID 58832989
4-amino-N-(2-hydroxyethyl)-3-[[3-(pyridine-2-carbonylamino)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxamide
CID 58832880
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(2-piperidin-1-ylethyl)benzamide
CID 55723522
4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridine-7-carboxylic acid
CID 68618754
2-amino-N-[2-(azepan-1-yl)ethyl]-5-methoxybenzamide
CID 61241340

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide (CID 11591687) is 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide is Nc1ncc(C(=O)NCCOCCN2CCCC2)c2scc(COc3ccc(Br)cc3)c12.
What is the InChIKey of 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is RRVOYYABKPUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c24-17-3-5-18(6-4-17)31-14-16-15-32-21-19(13-27-22(25)20(16)21)23(29)26-7-11-30-12-10-28-8-1-2-9-28/h3-6,13,15H,1-2,7-12,14H2,(H2,25,27)(H,26,29).
What are the key properties of 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide?
4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-bromophenoxy)methyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 11591687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).